Dear Prof.Blaha & Tran & Laurence Marks <http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=from:%22Laurence+Marks%22>
I'm calculating electronic band structure of KTiOPO4 & isostructural crystals by using YSPBE0(with α opt. KTP crystals are semiconductors, But my calculations show metallic. According to these calculations the bottom of the conduction band crosses the fermi level,The gap is located in Valance band. You said to check case.in2. I check the second line of my case.in2: -15.50 496.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave There is a space before the second number . A part of case.scf sent. Why my calculations show metallic??? please help me Regards -- Marzieh Ghoohestani PhD Student of Computational Nano Physics Nano Research Center, Department of Physics University of Technology, Isfahan, Iran
scf..docx
Description: MS-Word 2007 document
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